In-Silico Analysis of Coumarins for Neurodegenerative, Infectious and Metabolic Diseases

Тип публікації :
Стаття
Дата випуску :
20 серпня 2025 р.
Автор(и) :
Divya, D
Kalpana, A
Мова основного тексту :
Англійська
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DOI :
Журнал :
Том :
13
Випуск :
1
ISSN :
2312-3222
Початкова сторінка :
79
Кінцева сторінка :
97
Цитування :
[APA 7] Divya, D., & Kalpana, A. (2025). In-Silico Analysis of Coumarins for Neurodegenerative, Infectious and Metabolic Diseases. French-Ukrainian Journal of Chemistry, 13(1), 79–97. https://doi.org/10.17721/fujcV13I1P79-97
[ДСТУ] Divya D., Kalpana A. In-Silico Analysis of Coumarins for Neurodegenerative, Infectious and Metabolic Diseases. French-Ukrainian Journal of Chemistry. 2025. Vol. 13, no. 1. P. 79—97. DOI: 10.17721/fujcV13I1P79-97 (date of access: 18.07.2026).
The present study evaluated the binding affinities for a set of coumarins against five key targets which are relevant for anti-Alzheimer's, antimicrobial, anticancer, anti-tuberculosis, and anti-adipogenic activities. Docking score analysis revealed that 3''-Demethylchartreusin 71, Chartreusin 69 and Fabiatrin 70 and coumarin pyrazole hybrid 298 exhibited significant binding interactions with the targets, making them as the promising lead compounds. Key stabilizing interactions, including H-bonding, π-π, π-σ, π-anion/cation, and π-alkyl interactions, have been analyzed. In-silico drug-likeness analysis was performed on all the coumarins, and another nine coumarins were identified as promising molecules with acceptable pharmacokinetic properties, making them potential multitargeted drug candidates.
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Creative Commons Attribution 4.0 International
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